logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC04896605

MMsINC code: MMs01563008

Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1
InChI:   InChI=1/C18H19N3O4S/c1-26-15-4-2-3-13(11-15)19-18(22)16-12-14(21(23)24)5-6-17(16)20-7-9-25-10-8-20/h2-6,11-12H,7-10H2,1H3,(H,19,22)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=175.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -5.38539  SlogP: 3.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738184  Sterimol/B1: 2.68459  Sterimol/B2: 4.32014  Sterimol/B3: 4.63049
  Sterimol/B4: 8.30821  Sterimol/L: 15.0802 
 
 Surface and Volume Properties
  Accessible surface: 608.359  Positive charged surface: 347.835  Negative charged surface: 260.524  Volume: 334.375
  Hydrophobic surface: 439.553  Hydrophilic surface: 168.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.